Molecule card · MolClass #26501

24819244

24819244: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 24819244Antifungal Pump Inhibitors · compound_name
MolClass ID: 26501
InChIKey: ILWRYGALHSASQT-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c2cnc1c(cnn1(C))c2Cl
Standard InChI: InChI=1S/C10H10ClN3O2/c1-3-16-10(15)7-4-12-9-6(8(7)11)5-13-14(9)2/h4-5H,3H2,1-2H3
Stored Murcko scaffold: n1cc2cccnc2[nH]1

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

LOPAC 01346#391
LOPAC 00074#1177
1912088#15585
1969289#16710
8012-8541#24569
26661806#25581
26726896#26756
845096#27197
24817567#27450
26727022#28108
17411538#28778
24833166#29975
4244028#32542
862617#36481
17410196#37037
24821260#37430
7966791#38279
17402804#38514
14727646#46224
Cl.CCOC(=O)c1cnc2n(CC)ncc2c1NN=C(C)C#154129

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 239.659 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.41; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 24819244