Molecule card · MolClass #30601

24841103

24841103: 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: 24841103Antifungal Pump Inhibitors · compound_name
MolClass ID: 30601
InChIKey: CGJBTXKHANZNPI-IBBBCHJRSA-N
Canonical SMILES: Cc4c5NC(=O)C3(NC(CCC(N)=O)C2C(=O)N(c1ccc(cc1)Cl)C(=O)C23)(c5(ccc4Cl))
Standard InChI: InChI=1S/C23H20Cl2N4O4/c1-10-14(25)7-6-13-19(10)27-22(33)23(13)18-17(15(28-23)8-9-16(26)30)20(31)29(21(18)32)12-4-2-11(24)3-5-12/h2-7,15,17-18,28H,8-9H2,1H3,(H2,26,30)(H,27,33)/t15?,17-,18+,23?/m1/s1
Stored Murcko scaffold: c1ccc(cc1)N2[CH]C3CNC4([CH]Nc5ccccc54)C3[CH]2

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.

865460#32714
865264#37612
865623#37985
14742661#39651

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 121.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 487.336 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.37; 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 · 24841103