Molecule card · MolClass #34451

49825870

49825870: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 49825870Antifungal Pump Inhibitors · compound_name
MolClass ID: 34451
InChIKey: BOTHQZDCJHFCPZ-UHFFFAOYSA-N
Canonical SMILES: CCC(C)c1ccc(cc1)C(C)NC(NC2CCCCC2)=S
Standard InChI: InChI=1S/C19H30N2S/c1-4-14(2)16-10-12-17(13-11-16)15(3)20-19(22)21-18-8-6-5-7-9-18/h10-15,18H,4-9H2,1-3H3,(H2,20,21,22)
Stored Murcko scaffold: c1ccc(cc1)CN[CH]NC2CCCCC2

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.

24793023#49555
22405763#50149
22405814#50150
22402850#50220

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 56.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 318.522 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.163; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 49825870